Ligand id: 9055

Name: CE-326597

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 87.12
Molecular weight 594.27
XLogP 9.86
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

1. Desai AJ, Lam PC, Orry A, Abagyan R, Christopoulos A, Sexton PM, Miller LJ. (2015)
Molecular Mechanism of Action of Triazolobenzodiazepinone Agonists of the Type 1 Cholecystokinin Receptor. Possible Cooperativity across the Receptor Homodimeric Complex.
J. Med. Chem., 58 (24): 9562-77. [PMID:26654202]
2. Elliott RL, Cameron KO, Chin JE, Bartlett JA, Beretta EE, Chen Y, Jardine Pda S, Dubins JS, Gillaspy ML, Hargrove DM et al.. (2010)
Discovery of N-benzyl-2-[(4S)-4-(1H-indol-3-ylmethyl)-5-oxo-1-phenyl-4,5-dihydro-6H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-6-yl]-N-isopropylacetamide, an orally active, gut-selective CCK1 receptor agonist for the potential treatment of obesity.
Bioorg. Med. Chem. Lett., 20 (22): 6797-801. [PMID:20851601]